(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C26H30N2O4S — CID 92657160

About (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92657160) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92657160
• Molecular Formula: C26H30N2O4S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.19
• IUPAC Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(/C=C2\Sc3ccc(C(=O)N[C@@H]4CCCC[C@H]4C)cc3N(C)C2=O)cc1OC
• InChI: InChI=1S/C26H30N2O4S/c1-16-7-5-6-8-19(16)27-25(29)18-10-12-23-20(15-18)28(2)26(30)24(33-23)14-17-9-11-21(31-3)22(13-17)32-4/h9-16,19H,5-8H2,1-4H3,(H,27,29)/b24-14-/t16-,19-/m1/s1
• InChIKey: WNAQAOMBAUBYMJ-CVTXRQFKSA-N
• XLogP: 5.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92657160) is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2\Sc3ccc(C(=O)N[C@@H]4CCCC[C@H]4C)cc3N(C)C2=O)cc1OC.

What is the InChIKey of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is WNAQAOMBAUBYMJ-CVTXRQFKSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-16-7-5-6-8-19(16)27-25(29)18-10-12-23-20(15-18)28(2)26(30)24(33-23)14-17-9-11-21(31-3)22(13-17)32-4/h9-16,19H,5-8H2,1-4H3,(H,27,29)/b24-14-/t16-,19-/m1/s1.

What are the key properties of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92657160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).